1-[(3-fluorophenyl)methyl]-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine

• ChemBase编号: 829592
• 分子式: C24H25FN4
• 平均质量: 388.4805032
• 单一同位素质量: 388.20632504
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H25FN4/c25-20-9-4-6-18(16-20)17-28-12-14-29(15-13-28)24-21-10-5-11-22(21)26-23(27-24)19-7-2-1-3-8-19/h1-4,6-9,16H,5,10-15,17H2
• InChIKey: YOCWRTNLNPMDNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• 别名: 4-[4-(3-fluorobenzyl)-1-piperazinyl]-2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9444993
• LogD (pH = 7.4): 5.6289644
• Log P: 5.8060656
• 摩尔折射率: 126.212 cm^3
• 极化性: 43.84125 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.86
• LOG S: -5.43
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4